VSXC DFT-functional didn't work

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Hi, nwchem developers.

I've try to use VSXC (an Voorhis and Scuseria’s kinetic-energy-dependent exchange–correlation) DFT-functional,

I find in http://www.nwchem-sw.org/index.php/Release66:Density_Functional_Theory_for_Molecules#Combi...

Table of available Exchange (X) and Correlation (C) functionals. GGA is the Generalized Gradient Approximation, and Meta refers to Meta-GGAs. The column 2nd refers to second derivatives of the energy with respect to nuclear position.

there are three functionals
Keyword 	X 	C 	GGA 	Meta 	Hybr. 	2nd 	Ref.
vsxc     				* 	* 	N 	[39]
xvsxc     	* 			* 		N 	[39]
cvsxc    		* 		* 		N 	[39]


so my input:
title "anthracene def2-SVP DFT geometry optimization"

geometry
 symmetry D2h
 H     -4.590      1.250      0.000
 H     -4.590     -1.250      0.000
 C     -3.637     -0.700      0.000
 C     -3.637      0.700      0.000
 H     -2.425     -2.500      0.000
 C     -2.425     -1.400      0.000
 H     -2.425      2.500      0.000
 C     -2.425      1.400      0.000
 C     -1.212     -0.700      0.000
 C     -1.212      0.700      0.000
 H      0.000     -2.500      0.000
 C      0.000     -1.400      0.000
 H      0.000      2.500      0.000
 C      0.000      1.400      0.000
 C      1.212     -0.700      0.000
 C      1.212      0.700      0.000
 H      2.425     -2.500      0.000
 C      2.425     -1.400      0.000
 H      2.425      2.500      0.000
 C      2.425      1.400      0.000
 C      3.637     -0.700      0.000
 C      3.637      0.700      0.000
 H      4.590      1.250      0.000
 H      4.590     -1.250      0.000
end

basis spherical
 H library def2-SVP
 C library def2-SVP
end

dft
 xc vsxc
end

driver
 xyz
end

task dft optimize


but I've got an issue:
 xc [acm],
 [b3lyp     ],
 [beckehandh],
 [HFexch    ],
 [becke88   ],
 [lyp       ],
 [perdew81  ],
 [perdew86  ],
 [perdew91  ],
 [pw91lda   ],
 [slater    ],
 [vwn_1     ],
 [vwn_2     ],
 [vwn_3     ],
 [vwn_4     ],
 [vwn_5     ],
 [vwn_1_rpa ],
 [hcth      ],
 [becke97   ],
 [becke97-1 ],
 [cpbe96    ],
 [xpbe96    ],
 [gill96    ],
 [xperdew91 ],
 [xhcth     ],
 [xbecke97  ],
 [xbecke97-1],
 [chcth     ],
 [cbecke97  ],
 [cbecke97-1],
 [hcth120   ],
 [hcth147   ],
 [becke98   ],
 [pbe0      ],
 [becke97gga],
 [hcth407   ],
 [hcthp14   ],
 [optx      ],
 [optc      ],
 [becke97-2 ],
 [mpw91     ]
************************* too many lines
 [mvs       ],
 ------------------------------------------------------------------------
 xc_input: invalid format                   0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line :.
    37:  xc vsxc


any suggestion?

Best regards, Vladimir.
Edited On 9:02:16 PM PST - Sat, Nov 14th 2015 by Vladimir

Forum Vet
Threads 10
Posts 1623
vs98
The correct keyword is vs98. I have fixed the erroneous part of the documentation


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